GENERAL INFO

Title: 000125404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.22967523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 0.3489 -2.5573 2.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7685 -124.4296 -156.4269 -2.1823 5.9659 -11.2604

JOB |

Energies

Energy Value Units
SCF Done: -1073.22971785 Eh
Zero-point correction 0.326030 Eh
Thermal correction to Energy 0.344697 Eh
Thermal correction to Enthalpy 0.345641 Eh
Thermal correction to Gibbs Free Energy 0.280651 Eh
Sum of electronic and zero-point Energies -1072.903687 Eh
Sum of electronic and thermal Energies -1072.885021 Eh
Sum of electronic and thermal Enthalpies -1072.884077 Eh
Sum of electronic and thermal Free Energies -1072.949067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6332 -0.2312 -2.5565 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7329 -125.5118 -156.4521 -3.0248 -8.0071 9.5101

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